The approach implemented in VASP is based on the (finite-temperature) local-density approximation with the free energy as variational quantity and an exact evaluation of the instantaneous electronic ground state at each MD time step。
請(qǐng)教：在看VASP手冊(cè)時(shí)，有上述這樣的一句話，其中有個(gè)術(shù)語finite-temperature不知甚解，請(qǐng)各位大俠指點(diǎn)：這個(gè)術(shù)語的物理意義是？為什么要引入，引入是為了考慮什么？
可我在看一些振動(dòng)分辨光譜的文獻(xiàn)時(shí)，如For steady-state spectroscopy, at finite temperature a Boltzmann distribution of the vibrational states of the initial electronic state must be taken into account in the computation of the spectra.,也遇到了這個(gè)術(shù)語：
這樣，有限溫度這個(gè)術(shù)語是不是校正電子結(jié)構(gòu)計(jì)算采用絕對(duì)零度，從而與實(shí)驗(yàn)值更接近了？
[ Last edited by zzy870720z on 2011-4-25 at 17:14 ]
回復(fù)此樓
+1/1000
